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163165-75-1 molecular structure
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6-chloro-2-N-(2H5)ethyl-4-N-(propan-2-yl)-1,3,5-triazine-2,4-diamine

ChemBase ID: 156448
Molecular Formular: C8H14ClN5
Molecular Mass: 215.68326
Monoisotopic Mass: 215.09377315
SMILES and InChIs

SMILES:
CCNc1nc(nc(n1)Cl)NC(C)C
Canonical SMILES:
CCNc1nc(NC(C)C)nc(n1)Cl
InChI:
InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)
InChIKey:
MXWJVTOOROXGIU-UHFFFAOYSA-N

Cite this record

CBID:156448 http://www.chembase.cn/molecule-156448.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-chloro-2-N-(2H5)ethyl-4-N-(propan-2-yl)-1,3,5-triazine-2,4-diamine
IUPAC Traditional name
6-chloro-2-N-(2H5)ethyl-4-N-isopropyl-1,3,5-triazine-2,4-diamine
Synonyms
Atrazine-(ethyl-d5)
2-Chloro-4-ethyl-d5-amino-6-isopropylamino-1,3,5-triazine
6-Chloro-N-(ethyl-d5)-N'-(1-methylethyl)-1,3,5-triazine-2,4-diamine
2-Chloro-4-(ethylamino-d5)-6-(2-propylamino)-s-triazine
AAtrex-d5
Gesamprim-d5
Gesaprim-d5
Atrazine-d5
2-Chloro-4-pentadeuteroethylamino-6-isopropylamino-1,3,5-triazine
Atrazine-d5
阿特拉津-乙基-d5
2-氯-4-乙基-d5-氨基-6-异丙胺基-1,3,5-三嗪
2-氯-4-五氘代乙基氨基-6-异丙氨基-1,3,5-三嗪
阿特拉津-d5
CAS Number
163165-75-1
MDL Number
MFCD00143637
PubChem SID
162250586
24860824
PubChem CID
12306645

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12306645 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.479064  H Acceptors
H Donor LogD (pH = 5.5) 2.1954398 
LogD (pH = 7.4) 2.1975744  Log P 2.1976016 
Molar Refractivity 62.2158 cm3 Polarizability 21.194304 Å3
Polar Surface Area 62.73 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
171-174°C expand Show data source
172-174 °C(lit.) expand Show data source
Mass Shift
M+5 expand Show data source
Storage Condition
Refrigerator expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
3077 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
43-48/22-50/53 expand Show data source
Safety Statements
36/37-60-61 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS08 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H317-H373-H410 expand Show data source
GHS Precautionary statements
P273-P280-P501 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
RID/ADR
UN 3077 9/PG 3 expand Show data source
Grade
PESTANAL®, analytical standard expand Show data source
Isotopic Purity
99 atom % D expand Show data source
Certificate of Analysis
Download expand Show data source
Mol. Weight
mol wt 220.67 by atom % calculation expand Show data source
Empirical Formula (Hill Notation)
C8D5H9ClN5 expand Show data source
C8H9D5ClN5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 34053 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH
Toronto Research Chemicals - A794602 external link
Labelled selective herbicide. Potential symptoms of overexposure are irritation of eyes and skin; dermatitis, skin sensitization; dyspnea, weakness, incoordination, salivation; hypothermia; liver injury.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Dalgaard-Mikkelsen, S., et al.: Pharmacol. Rev., 14, 225 (1962)
  • • Muller, K., et al.: J. Environ. Qual., 31, 309 (1962)
  • • Backhaus, T., et al.: Environ. Toxicol. Chem., 23, 258 (1962)
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PATENTS

PATENTS

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INTERNET

INTERNET

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